2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol

C23H25N5O3 — CID 135907990

IUPAC2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
SMILESOC[C@@H]1c2ccccc2CCN1c1nc(-c2ccccc2O)nc(N2CCOCC2)n1
InChIInChI=1S/C23H25N5O3/c29-15-19-17-6-2-1-5-16(17)9-10-28(19)23-25-21(18-7-3-4-8-20(18)30)24-22(26-23)27-11-13-31-14-12-27/h1-8,19,29-30H,9-15H2/t19-/m1/s1
InChIKeyVRZUTAIICHOAEJ-LJQANCHMSA-N
MW419.49 g/mol
LogP2.18
Rot. Bonds4

About 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol

2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 135907990) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
PubChem CID135907990
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
SMILESOC[C@@H]1c2ccccc2CCN1c1nc(-c2ccccc2O)nc(N2CCOCC2)n1
InChIInChI=1S/C23H25N5O3/c29-15-19-17-6-2-1-5-16(17)9-10-28(19)23-25-21(18-7-3-4-8-20(18)30)24-22(26-23)27-11-13-31-14-12-27/h1-8,19,29-30H,9-15H2/t19-/m1/s1
InChIKeyVRZUTAIICHOAEJ-LJQANCHMSA-N
XLogP2.18
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol (CID 135907990) is 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol is OC[C@@H]1c2ccccc2CCN1c1nc(-c2ccccc2O)nc(N2CCOCC2)n1.
What is the InChIKey of 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
The InChIKey is VRZUTAIICHOAEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-15-19-17-6-2-1-5-16(17)9-10-28(19)23-25-21(18-7-3-4-8-20(18)30)24-22(26-23)27-11-13-31-14-12-27/h1-8,19,29-30H,9-15H2/t19-/m1/s1.
What are the key properties of 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 419.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 135907990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).